N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide

• ChemBase编号: 694486
• 分子式: C30H33N3O6S2
• 平均质量: 595.72952
• 单一同位素质量: 595.18107779
• SMILES: S(=O)(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(c(c1)OC)OCCc1cscc1)OC)c1c2ncccc2ccc1
• Canonical SMILES: COc1cc(cc(c1OCCc1cscc1)OC)CN(S(=O)(=O)c1cccc2c1nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H33N3O6S2/c1-37-25-17-22(18-26(38-2)29(25)39-15-11-21-12-16-40-20-21)19-33(24-9-3-4-13-32-30(24)34)41(35,36)27-10-5-7-23-8-6-14-31-28(23)27/h5-8,10,12,14,16-18,20,24H,3-4,9,11,13,15,19H2,1-2H3,(H,32,34)/t24-/m0/s1
• InChIKey: GRHYDHVTTJKYLM-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]quinoline-8-sulfonamide
• 别名: N-{3,5-dimethoxy-4-[2-(3-thienyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-8-quinolinesulfonamide

理论计算性质

JChem

• Acid pKa: 13.422134
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.186354
• LogD (pH = 7.4): 4.1863575
• Log P: 4.186358
• 摩尔折射率: 157.097 cm^3
• 极化性: 62.757843 Å^3
• 极化表面积: 107.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.38
• LOG S: -4.88
• 极化表面积: 107.06 Å^2
• 可自由旋转的化学键: 8